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Hi,<br><br>Currently you can only get a decomposition every nstlog steps in the log file<br>with the mdrun option -seppot.<br>However, only the sum of VdW and Coulomb will be reported.<br><br>Berk<br><br>> Date: Tue, 3 Feb 2009 16:16:55 +0800<br>> From: friendli2000@gmail.com<br>> To: gmx-users@gromacs.org<br>> Subject: [gmx-users] free energy decomposition<br>> <br>> Dear all,<br>> <br>> Does Gmx provide the functions to decompose the free energy calculated <br>> using TI into various components, such as electrostatic, VDW, covalent <br>> or contribution from each residue?<br>> If it has, where can I find the procedures to do it?<br>> <br>> thanks a lot<br>> <br>> Qiang<br>> _______________________________________________<br>> gmx-users mailing list gmx-users@gromacs.org<br>> http://www.gromacs.org/mailman/listinfo/gmx-users<br>> Please search the archive at http://www.gromacs.org/search before posting!<br>> Please don't post (un)subscribe requests to the list. Use the <br>> www interface or send it to gmx-users-request@gromacs.org.<br>> Can't post? Read http://www.gromacs.org/mailing_lists/users.php<br><br /><hr />Express yourself instantly with MSN Messenger! <a href='http://clk.atdmt.com/AVE/go/onm00200471ave/direct/01/' target='_new'>MSN Messenger</a></body>
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